S-[5-[7-(diethylamino)-2-oxochromen-4-yl]oxypentyl] propanethioate

C21H29NO4S — CID 164525235

IUPACS-[5-[7-(diethylamino)-2-oxochromen-4-yl]oxypentyl] propanethioate
SMILESCCC(=O)SCCCCCOc1cc(=O)oc2cc(N(CC)CC)ccc12
InChIInChI=1S/C21H29NO4S/c1-4-21(24)27-13-9-7-8-12-25-18-15-20(23)26-19-14-16(10-11-17(18)19)22(5-2)6-3/h10-11,14-15H,4-9,12-13H2,1-3H3
InChIKeyDQSCPTKPBSNZCY-UHFFFAOYSA-N
MW391.53 g/mol
LogP4.86
Rot. Bonds11

About S-[5-[7-(diethylamino)-2-oxochromen-4-yl]oxypentyl] propanethioate

S-[5-[7-(diethylamino)-2-oxochromen-4-yl]oxypentyl] propanethioate (PubChem CID 164525235) has the molecular formula C21H29NO4S and a molecular weight of 391.53 g/mol. Its IUPAC name is S-[5-[7-(diethylamino)-2-oxochromen-4-yl]oxypentyl] propanethioate.

Molecular Properties

Compound NameS-[5-[7-(diethylamino)-2-oxochromen-4-yl]oxypentyl] propanethioate
PubChem CID164525235
Molecular FormulaC21H29NO4S
Molecular Weight391.53 g/mol
Exact Mass391.18
IUPAC NameS-[5-[7-(diethylamino)-2-oxochromen-4-yl]oxypentyl] propanethioate
SMILESCCC(=O)SCCCCCOc1cc(=O)oc2cc(N(CC)CC)ccc12
InChIInChI=1S/C21H29NO4S/c1-4-21(24)27-13-9-7-8-12-25-18-15-20(23)26-19-14-16(10-11-17(18)19)22(5-2)6-3/h10-11,14-15H,4-9,12-13H2,1-3H3
InChIKeyDQSCPTKPBSNZCY-UHFFFAOYSA-N
XLogP4.86
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[5-[7-(diethylamino)-2-oxochromen-4-yl]oxypentyl] prop-2-enethioate
CID 164525425
6-[7-(diethylamino)-2-oxochromen-4-yl]oxyhexyl 2,3-diiodo-2-methylpropanoate
CID 167118165
5-(2-oxochromen-4-yl)oxypentyl propanoate
CID 164525276
1-chloro-1-(2-oxo-4-propoxychromen-7-yl)-3-phenylurea
CID 18454837
6-(7-fluoro-2-oxochromen-4-yl)oxyhexyl 2-methylprop-2-enoate
CID 164525280
13-(2-oxochromen-4-yl)oxytridecyl 2-methylbutanoate
CID 171454429
6-[ethyl-(4-hydroxy-2-oxochromen-7-yl)amino]hexanoic acid
CID 87314574
4-azido-7-(diethylamino)chromen-2-one
CID 91426340
sodium;7-(diethylamino)-4-methylchromen-2-one;hydride;sulfuric acid
CID 174050797
7-(diethylamino)-4-methylchromen-2-one sulfate
CID 23622381
7-(diethylamino)-4-[4-(hydroxymethyl)phenyl]chromen-2-one
CID 72546247
7-(diethylamino)-4-(5-hydroxy-1,3-dioxan-2-yl)chromen-2-one
CID 154718163

Frequently Asked Questions

What is the IUPAC name of S-[5-[7-(diethylamino)-2-oxochromen-4-yl]oxypentyl] propanethioate?
The IUPAC name of S-[5-[7-(diethylamino)-2-oxochromen-4-yl]oxypentyl] propanethioate (CID 164525235) is S-[5-[7-(diethylamino)-2-oxochromen-4-yl]oxypentyl] propanethioate.
What is the SMILES notation for S-[5-[7-(diethylamino)-2-oxochromen-4-yl]oxypentyl] propanethioate?
The canonical SMILES for S-[5-[7-(diethylamino)-2-oxochromen-4-yl]oxypentyl] propanethioate is CCC(=O)SCCCCCOc1cc(=O)oc2cc(N(CC)CC)ccc12.
What is the InChIKey of S-[5-[7-(diethylamino)-2-oxochromen-4-yl]oxypentyl] propanethioate?
The InChIKey is DQSCPTKPBSNZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4S/c1-4-21(24)27-13-9-7-8-12-25-18-15-20(23)26-19-14-16(10-11-17(18)19)22(5-2)6-3/h10-11,14-15H,4-9,12-13H2,1-3H3.
What are the key properties of S-[5-[7-(diethylamino)-2-oxochromen-4-yl]oxypentyl] propanethioate?
S-[5-[7-(diethylamino)-2-oxochromen-4-yl]oxypentyl] propanethioate has a molecular weight of 391.53 g/mol, XLogP of 4.86, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-[7-(diethylamino)-2-oxochromen-4-yl]oxypentyl] propanethioate is sourced from PubChem (CID 164525235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).